#METABOLOMICS WORKBENCH chenweiyi_20210701_091947 DATATRACK_ID:2734 STUDY_ID:ST001856 ANALYSIS_ID:AN003009 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	July 6, 2021, 7:09 pm
#PROJECT
PR:PROJECT_TITLE                 	Anti-anemia drug FG4592 retards the AKI to CKD transition by improving vascular
PR:PROJECT_TITLE                 	regeneration and anti-oxidative capability
PR:PROJECT_SUMMARY               	Acute kidney injury (AKI) is a known risk factor for the development of chronic
PR:PROJECT_SUMMARY               	kidney disease (CKD), with no satisfactory strategy to prevent the progression
PR:PROJECT_SUMMARY               	of AKI to CKD. Damage to the renal vascular system and subsequent hypoxia are
PR:PROJECT_SUMMARY               	common contributors to both AKI and CKD. Hypoxia inducible factor (HIF) is
PR:PROJECT_SUMMARY               	reported to protect the kidney from acute ischemic damage and a novel HIF
PR:PROJECT_SUMMARY               	stabilizer, FG4592 (Roxadustat), has become available in the clinic as an
PR:PROJECT_SUMMARY               	anti-anemia drug. However, the role of FG4592 in the AKI-to-CKD transition
PR:PROJECT_SUMMARY               	remains elusive. In the present study, we investigated the role of FG4592 in the
PR:PROJECT_SUMMARY               	AKI-to-CKD transition induced by unilateral kidney ischemia-reperfusion (UIR).
PR:PROJECT_SUMMARY               	The results showed that FG4592, given to mice 3 days after UIR, markedly
PR:PROJECT_SUMMARY               	alleviated kidney fibrosis and enhanced renal vascular regeneration, possibly
PR:PROJECT_SUMMARY               	via activating the HIF-1α/vascular endothelial growth factor A (VEGFA)/VEGF
PR:PROJECT_SUMMARY               	receptor 1 (VEGFR1) signaling pathway and driving the expression of the
PR:PROJECT_SUMMARY               	endogenous antioxidant superoxide dismutase 2 (SOD2). In accordance with the
PR:PROJECT_SUMMARY               	improved renal vascular regeneration and redox balance, the metabolic disorders
PR:PROJECT_SUMMARY               	of the UIR mice kidneys were also attenuated by treatment with FG4592. However,
PR:PROJECT_SUMMARY               	the inflammatory response in the UIR kidneys was not affected significantly by
PR:PROJECT_SUMMARY               	FG-4592. Importantly, in the kidneys of CKD patients, we also observed enhanced
PR:PROJECT_SUMMARY               	HIF-1α expression which was positively correlated with the renal levels of
PR:PROJECT_SUMMARY               	VEGFA and SOD2. Together, these findings demonstrated the therapeutic effect of
PR:PROJECT_SUMMARY               	the anti-anemia drug FG-4592 in preventing the AKI-to-CKD transition related to
PR:PROJECT_SUMMARY               	ischemia and the redox imbalance.
PR:INSTITUTE                     	Children's Hospital of Nanjing Medical University
PR:LAST_NAME                     	Weiyi
PR:FIRST_NAME                    	Chen
PR:ADDRESS                       	72 Guangzhou Road, Nanjing 210008, P. R. of China
PR:EMAIL                         	chen.weiyi@qq.com
PR:PHONE                         	+862583117309
#STUDY
ST:STUDY_TITLE                   	The metabolomic resetting effect of FG4592 in AKI to CKD transition-day 21
ST:STUDY_SUMMARY                 	C57BL/6 mice were anesthetized using isoflurane. UIR was induced by clamping the
ST:STUDY_SUMMARY                 	right renal pedicle for 45 minutes and then releasing it to allow reperfusion,
ST:STUDY_SUMMARY                 	leaving the left kidney intact. Sham treated mice served as controls. Each mouse
ST:STUDY_SUMMARY                 	was located supine on a thermostatic pad (37 °C) to maintain its body
ST:STUDY_SUMMARY                 	temperature throughout the whole process. After 3 days of recovery, the mice
ST:STUDY_SUMMARY                 	received a daily intraperitoneal (i.p.) injection of FG4592 (10 mg/kg) or
ST:STUDY_SUMMARY                 	vehicle for 7 consecutive days. After treatment, the mice were
ST:STUDY_SUMMARY                 	sacrificed.Non-target metabolomics analysis was carried out using the kidney
ST:STUDY_SUMMARY                 	tissues of mice sacrificed at day 10 after UIR.
ST:INSTITUTE                     	Children's Hospital of Nanjing Medical University
ST:LAST_NAME                     	Weiyi
ST:FIRST_NAME                    	Chen
ST:ADDRESS                       	72 Guangzhou Road, Nanjing 210008, P. R. of China
ST:EMAIL                         	chen.weiyi@qq.com
ST:PHONE                         	+862583117309
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6
SU:AGE_OR_AGE_RANGE              	8 weeks
SU:WEIGHT_OR_WEIGHT_RANGE        	20-25 g
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Model Animal Research Center of Nanjing University
SU:ANIMAL_HOUSING                	Standard specific pathogen free (SPF) conditions
SU:ANIMAL_LIGHT_CYCLE            	12:12-h light/dark cycle
SU:ANIMAL_FEED                   	food freely
SU:ANIMAL_WATER                  	water freely
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	a1	surgery:sham | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a2	surgery:sham | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a3	surgery:sham | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a4	surgery:sham | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a5	surgery:UIR | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a6	surgery:UIR | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a7	surgery:UIR | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a8	surgery:UIR | day:10 | FG-4592(mg/kg):-	
SUBJECT_SAMPLE_FACTORS           	-	a9	surgery:UIR | day:10 | FG-4592(mg/kg):10	
SUBJECT_SAMPLE_FACTORS           	-	a10	surgery:UIR | day:10 | FG-4592(mg/kg):10	
SUBJECT_SAMPLE_FACTORS           	-	a11	surgery:UIR | day:10 | FG-4592(mg/kg):10	
SUBJECT_SAMPLE_FACTORS           	-	a12	surgery:UIR | day:10 | FG-4592(mg/kg):10	
#COLLECTION
CO:COLLECTION_SUMMARY            	Non-target metabolomics analysis was carried out using the kidney tissues of
CO:COLLECTION_SUMMARY            	mice sacrificed at day 10 after UIR.
CO:SAMPLE_TYPE                   	Kidney
#TREATMENT
TR:TREATMENT_SUMMARY             	C57BL/6 mice were anesthetized using isoflurane. UIR was induced by clamping the
TR:TREATMENT_SUMMARY             	right renal pedicle for 45 minutes and then releasing it to allow reperfusion,
TR:TREATMENT_SUMMARY             	leaving the left kidney intact. Sham treated mice served as controls. Each mouse
TR:TREATMENT_SUMMARY             	was located supine on a thermostatic pad (37 °C) to maintain its body
TR:TREATMENT_SUMMARY             	temperature throughout the whole process. After 3 days of recovery, the mice
TR:TREATMENT_SUMMARY             	received a daily intraperitoneal (i.p.) injection of FG4592 (10 mg/kg) or
TR:TREATMENT_SUMMARY             	vehicle for 7 consecutive days. After treatment, the mice were sacrificed.
TR:TREATMENT_SUMMARY             	Non-target metabolomics analysis was carried out using the kidney tissues of
TR:TREATMENT_SUMMARY             	mice sacrificed at day 10 after UIR.
TR:TREATMENT_COMPOUND            	FG4592
TR:TREATMENT_DOSEVOLUME          	10 mg/kg
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	20 mg of each tissue sample were homogenized with 0.6 mL of 2
SP:SAMPLEPREP_SUMMARY            	chlorophenylalanine (4 ppm) containing methanol (−20 °C), centrifuged, and
SP:SAMPLEPREP_SUMMARY            	filtered through a 0.22-μm membrane.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	A 2 μL aliquot of the samples was injected into a Thermo Ultimate 3000 system
CH:CHROMATOGRAPHY_SUMMARY        	equipped with an ACQUITY UPLC® HSS T3 column (150 × 2.1 mm, 1.8 μm, Waters,
CH:CHROMATOGRAPHY_SUMMARY        	Milford, MA, USA) maintained at 40 °C. The mobile phase for positive mode
CH:CHROMATOGRAPHY_SUMMARY        	analysis consists of 0.1% formic acid in water (phase C) and 0.1% formic acid in
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile (phase D), while the mobile phase for negative mode analysis
CH:CHROMATOGRAPHY_SUMMARY        	consists of 5 mM ammonium formate in water (phase A) and acetonitrile (phase B).
CH:CHROMATOGRAPHY_SUMMARY        	Phase C and D, as well as phase A and B, were mixed and delivered at a flow rate
CH:CHROMATOGRAPHY_SUMMARY        	of 0.25 mL/min with a gradient program as follows: 0~1 min; 2% B.D  1~9 min,
CH:CHROMATOGRAPHY_SUMMARY        	2%~50% B.D  9~12 min, 50%~98% B.D  12~13.5 min, 98% B.D  13.5~14 min, 98%~2%
CH:CHROMATOGRAPHY_SUMMARY        	B.D  14~20 min, 2% D-positive model (14~17 min, 2% B-negative model).
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Ultimate 3000 system
CH:COLUMN_NAME                   	ACQUITY UPLC® HSS T3 column
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Proteowizard software (v3.0.8789)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AUC
MS_METABOLITE_DATA_START
Samples	a1	a2	a3	a4	a5	a6	a7	a8	a9	a10	a11	a12
Factors	surgery:sham | day:10 | FG-4592(mg/kg):-	surgery:sham | day:10 | FG-4592(mg/kg):-	surgery:sham | day:10 | FG-4592(mg/kg):-	surgery:sham | day:10 | FG-4592(mg/kg):-	surgery:UIR | day:10 | FG-4592(mg/kg):-	surgery:UIR | day:10 | FG-4592(mg/kg):-	surgery:UIR | day:10 | FG-4592(mg/kg):-	surgery:UIR | day:10 | FG-4592(mg/kg):-	surgery:UIR | day:10 | FG-4592(mg/kg):10	surgery:UIR | day:10 | FG-4592(mg/kg):10	surgery:UIR | day:10 | FG-4592(mg/kg):10	surgery:UIR | day:10 | FG-4592(mg/kg):10
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoate	61191884.36	66236854.01	63525010.99	84151627.66	18497766.17	43335158.45	34931292.32	32812556.73	33391333.61	46646457.24	42139486.12	28489616.45
(R)-3-Hydroxybutyric acid	318626374.7	281530431	354679834.1	339563695.5	531360687.4	356724909.5	491121401.8	281572487.3	129533183.2	229240381.3	179777887.7	176400109.2
11-Dehydrocorticosterone	752100072	479499865.6	441580274	773647860	209610393.7	690110483.5	321972806.2	649126460	483397635.8	756906051.8	863711695.3	538912988.7
12,13-DHOME	3098046.198	11374650.23	12046884.03	18055534.31	15123964.52	2228909.006	5187810.957	8090271.29	8795595.62	3634678.297	6836348.036	1740312.154
13-L-Hydroperoxylinoleic acid	3334366.41	1958637.967	1447569.629	2299746.202	2876914.664	4802360.454	2654543.171	3253722.534	3164974.241	9594904.31	1874330.602	3001032.236
14,15-DiHETrE	2892659.451	3212573.919	4373544.971	3411797.314	2105163.291	1610713.591	907999.7191	866034.1562	971954.3016	2137213.402	936523.0425	925167.6836
15-Deoxy-d-12,14-PGJ2	23781352.96	18606605.7	8577329.577	12405350.43	70059529.16	137318426.8	151387143.1	63927483.39	56224161.71	164795717.3	37193721.86	32739821.65
16(R)-HETE	288785076.4	265202848.8	154722124.2	187727319.4	365133889.4	242137159.4	118838839.9	145283379.4	129716070	578778271.5	120122757.4	103315852
17a-Estradiol	85553904.03	12151934.7	11574422.76	48498233.41	22989175.74	27276018.7	133997966.8	345313377.2	356485376	486054041.4	374409510	140718490.7
1-Hexadecanol	5567862.31	2551841.668	3181603.77	4752437.944	2814455.658	3463855.833	6001048.808	6450089.38	5117489.635	8408393.101	3810543.85	3648662.051
3-AMP	1042756.402	1462099.378	4898929.886	511164.1884	38210079.58	15569454.62	10302505.94	7360281.606	7299131.099	18084206.61	5100794.326	11541961.36
4-Pyridoxic acid	28913951.64	31446710.46	28927554.72	30709067.65	3598954.767	3871732.122	4139040.8	3015246.607	3894060.029	7594540.901	9671789.83	4744021.384
5-KETE	11537621.13	9609800.61	13125167.08	16996813.99	42766928.3	31324342.87	34670530.3	27283714.84	25457252.95	46501023.27	19556876.55	31709012.74
6-Hydroxynicotinate	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	55032487.53	47647566.19	42098436.44	49638761.79	33045394.09	38499627.66
6-Keto-prostaglandin F1a	29151778.8	15317245.27	9127960.334	9967647.138	99676096.19	19.83564993	19.83564993	19.83564993	334571473.1	141111712.1	29688680.93	30477922
6-Phospho-2-dehydro-D-gluconate	28474701.81	23134351.5	33803252.11	26331951.95	11748242.29	31149609.3	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	107338602.7
6-Phosphogluconic acid	25572968.92	35794611.85	41153964.83	32883745.55	40133005.85	59613808.38	29386967.31	17442490.68	21011038.37	28948460.7	14847564.15	14635270.62
Adenine	57681009.68	92681215.02	143755236.3	65453431.07	21666349.71	37110296.07	23610084.13	25240866.73	31159533.74	31863506.03	36334267.42	28776672.41
Adenosine	5751311.12	4733273.12	4109495.165	4839289.37	1131108.934	1434305.307	1203176.006	1249788.529	1044153.827	1666363.841	1048634.206	1010599.361
Adenosine diphosphate ribose	5443914.935	5765324.963	6839618.167	5154448.363	19932.56466	641813.4156	199139.0767	535638.8021	928717.2865	1154133.28	1548287.086	367906.2648
ADP	18661534.65	9405894.762	19.83564993	19.83564993	19.83564993	19.83564993	2912187.868	1256680.878	3223606.09	4198090.685	1278663.114	1184589.854
all-trans-Retinoic acid	7635611.147	5669252.46	4383128.052	4816069.287	11070005.08	8610055.581	4689774.431	6484953.424	8347087.166	17764944.3	4521412.369	3010837.61
Alpha-D-Glucose 1,6-bisphosphate	53817410.74	19340916.84	8243852.456	16372268.1	67065631.73	85911187.58	60747437.11	41148176.22	26681901.3	64098045.02	29910645.06	23531751.09
Anserine	11297937.81	33739505.76	52538193.92	109079368.8	4285400.421	27247938.29	8310712.416	9541088.887	7468930.59	11140138.92	6597848.847	1313546.276
Arachidic acid	410936600.6	258289679.3	248497041.7	369292340.2	105307976.6	376483907.1	345178996.1	526822440.7	480292278.1	577036897.3	691934891.8	463448326.4
Arachidonic acid	303087857.2	210466642.4	239930379.3	496614590.4	214414906.6	183930119	109217133.2	146563973.6	72714653.18	103308971.1	65218926.19	107490674.3
Bovinic acid	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	12530674.45	34240506.67	33958703.74	24151306.47	21660818.11	16418275.12
Chenodeoxycholic acid	6008375.308	6531591.552	4464614.184	5265318.686	6151516.077	4169445.135	2768828.029	2485168.132	2030979.673	2680795.361	3137483.686	3204492.246
cis-Aconitate	22008013.13	83977556.05	96801022.09	103745906.3	83211046.69	156820177.6	130681615.2	95495413.57	89304291.77	140556805.8	78087488.4	60618941.44
Citric acid	112785319.9	114239390.4	58213335.25	128185973.5	581141884.6	711314117.9	243056203	254817481.1	208295127.8	307488962.7	182072458	124993300.9
Citrulline	255748708.7	348676546.2	344301941.7	255996117	651782493.2	475895355.7	659843169.7	741256258.8	726556992.8	815552023.2	644252091.4	615558289.8
Cytidine	39346230.04	40371783.94	41525270.72	40624150.6	533873240.2	101488551.2	160302639.6	64326541.36	81901436.98	257223290.2	77000386.84	182563609.5
Cytidine monophosphate N-acetylneuraminic acid	9933827.204	28498563.26	74447680.76	277691060.4	439406403.4	70434979.6	6984414.053	13876201.59	10763869.15	16282509.29	10830573.62	7814913.91
D-Arabitol	208362239.4	181566000	211395810.2	176809677.5	15214173.4	22907068.02	27120204.89	24770001.83	29131535.66	34377086.73	28387729.16	26159558.91
Dehydroepiandrosterone	128847228.2	84779896.36	32181538.29	99120542.58	45510881.21	47810071.03	79286547.18	101480416.3	83282180.97	88117100.05	85152266.83	63855824.49
Deoxyguanosine	1084216.595	7855714.424	8242106.664	8057469.721	10088784.1	7525904.648	2929297.876	2794739.166	3385630.815	4417322.23	2900681.734	3023553.684
Deoxyinosine	3188330.404	3153804.758	4465268.28	2921691.476	261004.725	1125496.046	326343.6469	1010181.257	1238934.71	2043275.523	837980.7179	1702611.608
D-Glucuronic Acid	1389090048	1126410258	1384404580	1037238956	143676298.4	632788964.5	1087516748	700810216.2	596285678.3	373912816	608018761.7	648967218
dGMP	34931210	43470106.09	87370239.25	86588546.67	8445205.708	15455431.7	6032594.235	5563120.574	8240452.181	16226580.66	7035653.763	150485.4827
Dimethylglycine	793194163.4	713895612	799543812.3	753094134.8	557493176.1	529480109.1	732051499.7	708637781.6	756512803.4	873273893.8	653332469	546110955.8
D-Mannose	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	10892408.11	35970789.26	6341207.225	7227275.657	27512795.73	86752791.96
Docosahexaenoic acid	73415855.37	131683963.1	79431035.71	88698361.57	31348414.59	5933857.643	14300739.65	27774615.9	17205017.68	37222805.98	14595434.8	11941078.44
D-Ribulose 5-phosphate	309896231.2	281597141	272384793.4	298355849.1	74677443.54	64284236.41	106146196.5	100474410.1	101017385.7	147952252.9	90779346.61	100148776.1
D-Xylose	89652824.5	132585961.9	125655954.6	91922981.3	38469563.42	71795221.6	19.83564993	327437024.2	335501335.3	262256284.5	107071935.5	127171209.4
FAD	34895639.49	37586380.44	37782799.44	31589252.69	2010709.439	3799213.752	6733763.266	7368050.432	11529593.15	16524835.06	9594497.377	8211614.488
FMN	12126577.25	12203672.94	11314472.87	10587363.42	761715.6945	1814051.867	3523590.834	3845415.325	3846792.495	4983586.593	3910774.144	2217210.478
Fructose 1,6-bisphosphate	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	1227715171	1626503516	1193408209	1848113239	1990133879	1202140513
Fucose 1-phosphate	19705111.14	17282174.4	19284036.74	15815682.06	29000512.85	22425854.71	18546594.31	12782026.37	12165586.1	23805908.23	13547758.37	12004368.97
Galactinol	420552.9726	826835.3	223931.1739	254167.8591	815924.9654	1033134.266	1905719.579	416759.5937	971605.1621	494408.3002	1675632.717	1195358.176
Gamma-Linolenic acid	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19654976.05	17022061.27	13677642.02	24294138.83	9074041.806	8789713.29
Hepoxilin B3	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	23405659.61	19677474.93	19196675.9	79667119.88	7341429.388	6697141.165
Hypoxanthine	9348244133	10035895595	10679167392	9698807497	2643937411	5602214381	5622062550	5191567118	5493357355	6968953970	5120237265	5839433147
Inosine	5962428193	6326033140	7299016486	7203788188	561834824.1	781762479.7	665851773.4	691677512.5	956687501.7	1470813930	807201185.4	1178568537
Ketoleucine	31140446.11	32321934.58	27163487.72	25156579.64	32081287.09	27173579.29	42471636.63	31932411.57	38730952.44	27495439.56	26011046.92	35819487.45
L-Arogenate	13878393.57	16115570.71	18193159.22	14272445.1	8263838.425	8213417.495	9983898.743	8634124.498	10354031.32	16701747.64	8705551.019	9757187.802
L-Malic acid	900629985.3	1207549151	1047873966	1060326950	1203778191	1646035351	1316935123	1082542404	1328420202	1612303908	1063771483	956006267
Methyl jasmonate	15166805.11	9281467.15	8870696.812	18914774.94	8122146.785	11025474.21	12999400.71	15872368.21	13641921.86	19184360.43	11162280.16	11016150.32
N-Acetyl-beta-alanine	7143112.844	2787253.463	2584669.177	5847710.549	1659592.231	1388574.475	5401834.565	5349484.449	6076003.926	11082547.19	2637198.704	4842028.194
N-Acetyl-L-phenylalanine	8428218.899	8020316.593	8732549.866	6883672.113	3244642.179	1291887.174	1853807.163	1557995.049	2156035.246	2630889.936	1739018.383	1574940.546
N-Glycolylneuraminic acid	111851320.5	106805023.4	88414395	93074048.86	1454324333	196791576.9	229343952.5	330625001.9	262755939.9	452323899.9	171702415.1	86502542.51
Oxalacetic acid	1283640558	1019274212	918592103.3	1193873335	811664861	736154687.3	411576848.6	92400596.56	429000811.1	583115193.5	767369577.3	713806473.2
Oxoadipic acid	1307313264	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	3662661667
Phenylethylamine	26160145.57	24367089.94	29593750.16	3575478.428	14584005.04	15714291.1	18278559.41	27344901.47	39795589.46	83863974.18	84796894.3	65932945.98
Picolinic acid	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	67277503.76	19.83564993	19.83564993	19.83564993	19.83564993	718355139.1
Prostaglandin D2	36904795.12	224465.3293	95096.11193	22013978.15	43080898.84	50082425.32	21975237.97	24085676.54	24333121.2	54750019.91	23952991.16	17657055.96
Prostaglandin J2	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	28492742.7	15576445.96	13079920.54	34948861.88	9331898.118	8954523.015
Pseudouridine	26782534.62	58621868.12	29327890.55	27637560.54	19536865.36	14111767.48	16362316.4	15514126.86	15977676.81	25282056.61	16964383.72	9572300.109
Raffinose	3442763.955	4279204.969	3628800.61	2694646.374	972463.2126	1313747.27	1151675.723	6348917.379	2463559.943	4259094.731	2171351.455	1835982.699
Retinol	53592902.3	31840652.38	44175109.55	63025687.08	37423858.77	47860286.01	65051832.54	59885630.24	51091102.14	77120520.16	38166631.18	35377662.71
Shikimic acid	832157.7213	2166552.533	1003027.024	1014373.008	2195669.764	2496230.559	1467684.4	1268452.158	1666868.451	870411.2816	1866729.137	1931673.564
Stearic acid	377867722	352390660.7	744843383.9	1280932214	707737352.1	715425550.9	196280437.6	258818778.1	227621773.8	534506473.5	232754846.4	186579256.8
Thioguanine	86150816.81	64476074.18	70570988.02	82744181.39	32607667.1	55849698.95	73673703.87	38476449.35	34304239.26	66396254.29	32012661.18	33553383.36
Threonate	317112901.8	315315399.8	270495950.1	220766742.7	189747046.3	278406572.5	323961632.8	236779417.4	290196183.2	499779797.1	202573957.7	232234625.7
Thromboxane B2	5161157.699	3831500.238	1975725.458	1429428.364	38427519.35	44975209.22	25659074.15	42531558.16	8666271.267	22317213.64	25055455.37	18049973.99
Thymidine	94419189.17	97898054.86	129862313.3	216211560.6	105615330.3	199118673.1	191284986.1	182395865.3	142644658.4	191691158.1	458162502.7	220675038.3
trans-Cinnamate	915362356.2	380149248.9	865814787.7	678227882.5	9702473.951	19081962.55	9756548.699	320622.9879	267266.1282	174499.427	9549327.56	28770555.01
Trehalose	9720215.767	19434935.78	15519015.91	8017741.504	8846153.93	9004343.952	20280014.09	77961498.11	16244349.47	38271253.01	13834822.17	14198165.36
Uridine diphosphate glucose	15634798.92	38427571.7	19.83564993	19.83564993	19.83564993	19.83564993	19.83564993	137796527.9	11729110.74	13293057.38	4538751.085	4390951.413
Uridine diphosphate-N-acetylglucosamine	2909528.843	7798781.193	5907772.726	4426314.12	81266.18291	3475056.508	8410537.657	19.83564993	19.83564993	19.83564993	19.83564993	38817854.91
Xanthine	4413601266	4476829777	4710877128	4108445735	3623170730	4178479081	4104126075	3331999764	3235511290	5549214832	2562795221	2899625310
5-Benzoylphosphoadenosine	3142083.058	4126386.783	4166406.109	2500244.636	1814658.062	1745819.444	2383437.041	2154651.396	3852810.977	3968401.748	2057484.894	1531492.105
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG	mz	rt	pubchem
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoate	C00197	166.9745736	69.7785	439183
(R)-3-Hydroxybutyric acid	C01089	103.0397585	91.46825	92135
11-Dehydrocorticosterone	C05490	325.1847631	796.154	6290
12,13-DHOME	C14829	295.2274254	818.706	10236635
13-L-Hydroperoxylinoleic acid	C04717	293.2126872	796.06	5280720
14,15-DiHETrE	C14775	337.2389761	768.5185	5283147
15-Deoxy-d-12,14-PGJ2	C14717	315.1962739	808.806	5311211
16(R)-HETE	C14778	319.2284443	834.545	9548884
17a-Estradiol	C02537	271.2282673	813.187	68570
1-Hexadecanol	C00823	241.0393299	751.326	2682
3-AMP	C01367	346.0563167	293.7	41211
4-Pyridoxic acid	C00847	182.0454716	341.6275	6723
5-KETE	C14732	319.2254943	691.7825	5283159
6-Hydroxynicotinate	C01020	138.0198386	601.438	72924
6-Keto-prostaglandin F1a	C05961	369.2288174	518.0135	5280888
6-Phospho-2-dehydro-D-gluconate	C01218	273.0022317	69.7704	6602434
6-Phosphogluconic acid	C00345	275.0208193	72.1197	91493
Adenine	C00147	134.0468871	291.5	190
Adenosine	C00212	266.0897639	338.165	60961
Adenosine diphosphate ribose	C00301	540.0583792	98.35165	445794
ADP	C00008	426.0218817	90.88975	6022
all-trans-Retinoic acid	C00777	299.2014929	812.162	444795
Alpha-D-Glucose 1,6-bisphosphate	C01231	338.9874087	67.5641	82400
Anserine	C01262	239.1150083	135.627	112072
Arachidic acid	C06425	311.1687585	777.7065	10467
Arachidonic acid	C00219	303.2330061	825.369	444899
Bovinic acid	C04056	279.2345671	806.586	5280644
Chenodeoxycholic acid	C02528	391.284756	785.408	10133
cis-Aconitate	C00417	173.0088327	71.80215	643757
Citric acid	C00158	191.019326	69.93955	311
Citrulline	C00327	176.1023692	87.61415	9750
Cytidine	C00475	244.0917691	97.5884	6175
Cytidine monophosphate N-acetylneuraminic acid	C00128	613.146059	77.5115	448209
D-Arabitol	C01904	151.0603418	90.26495	94154
Dehydroepiandrosterone	C01227	269.2128609	833.157	5881
Deoxyguanosine	C00330	266.0897437	311.9405	135398592
Deoxyinosine	C05512	253.0920809	338.728	135398593
D-Glucuronic Acid	C00191	193.034367	79.27185	94715
dGMP	C00362	346.0547912	141.551	135398597
Dimethylglycine	C01026	102.0550771	79.0559	673
D-Mannose	C00159	179.052499	108.221	18950
Docosahexaenoic acid	C06429	327.2310254	821.46	445580
D-Ribulose 5-phosphate	C00199	229.0116361	75.5779	439184
D-Xylose	C00181	149.0450379	93.1252	135191
FAD	C00016	784.151093	355.894	643975
FMN	C00061	455.0960642	384.847	643976
Fructose 1,6-bisphosphate	C00354	339.2001735	813.5205	172313
Fucose 1-phosphate	C02985	243.0275374	75.76695	65369
Galactinol	C01235	323.0972433	820.378	11727586
Gamma-Linolenic acid	C06426	277.2173468	827.4535	5280933
Hepoxilin B3	C14810	335.2225227	798.1375	16759353
Hypoxanthine	C00262	135.0304884	165.3455	135398638
Inosine	C00294	267.0744501	296.1295	135398641
Ketoleucine	C00233	129.0554887	334.977	70
L-Arogenate	C00826	226.0720558	157.549	439319
L-Malic acid	C00149	133.0135944	73.0217	222656
Methyl jasmonate	C11512	223.1338325	761.254	5281929
N-Acetyl-beta-alanine	C01073	130.0510394	411.538	76406
N-Acetyl-L-phenylalanine	C03519	206.0823072	381.917	74839
N-Glycolylneuraminic acid	C03410	324.0926374	80.6587	440001
Oxalacetic acid	C00036	112.9834148	805.906	970
Oxoadipic acid	C00322	158.976195	175.5905	71
Phenylethylamine	C05332	121.0288444	488.055	1001
Picolinic acid	C10164	122.0251628	481.388	1018
Prostaglandin D2	C00696	351.218117	602.143	448457
Prostaglandin J2	C05957	333.2072473	739.244	5280884
Pseudouridine	C02067	243.0618561	98.35165	15047
Raffinose	C00492	503.1672239	98.0448	439242
Retinol	C00473	285.0645812	751.326	445354
Shikimic acid	C00493	173.045075	31.9057	8742
Stearic acid	C01530	265.1478185	758.018	5281
Thioguanine	C07648	166.0175601	96.4748	2723601
Threonate	C01620	135.028758	73.4206	5460407
Thromboxane B2	C05963	369.2286992	588.027	5280890
Thymidine	C00214	242.1761371	555.9245	5789
trans-Cinnamate	C00423	131.0491073	561.475	444539
Trehalose	C01083	341.1091378	97.8683	7427
Uridine diphosphate glucose	C00029	565.044835	78.14025	8629
Uridine diphosphate-N-acetylglucosamine	C00043	606.0818736	80.0158	445675
Xanthine	C00385	151.0245964	163.9675	1188
5-Benzoylphosphoadenosine	C06433	432.0741058	317.406	441016
METABOLITES_END
#END